NIST 08021414333D 1 1.00000 -694.57989 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 33 34 0 0 0 0 0 0 0 0999 V2000 -1.2022 0.5340 0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0013 -0.5683 0.9297 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3444 0.6086 -0.7425 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2272 1.6919 0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9514 -1.5961 0.9319 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2006 -0.6466 1.8464 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0850 -1.5565 0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2608 -0.4453 -0.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1090 -2.6672 0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5844 1.8050 -1.6369 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5058 2.7234 0.6874 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0659 1.5643 -0.6559 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2083 2.5351 -1.2461 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0018 2.6071 -0.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4922 1.4227 -2.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3569 0.4527 -1.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5656 0.3840 -2.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8006 -2.4476 1.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2830 0.2478 2.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1298 -1.5151 2.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.7311 1.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1384 -0.3937 -1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7108 -3.5657 0.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0062 -2.3654 0.7049 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4350 -2.9415 -0.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4850 1.6657 -2.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7059 2.7197 -1.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7440 1.9767 -2.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9300 3.3434 -1.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7563 3.4616 0.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4346 1.3678 -2.5845 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6336 -0.3529 -1.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7836 -0.4784 -2.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 6 1 0 0 0 0 2 5 2 0 0 0 0 3 10 1 0 0 0 0 4 11 2 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 9 1 0 0 0 0 7 8 2 0 0 0 0 8 3 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 12 14 1 0 0 0 0 12 16 2 0 0 0 0 13 15 1 0 0 0 0 13 29 1 0 0 0 0 14 13 2 0 0 0 0 14 30 1 0 0 0 0 15 17 2 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 16 1 0 0 0 0 17 33 1 0 0 0 0 M END > Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. > 2014-08-02 > 954-16-5 > B3LYP/6-31G* > 2.8481 debye > -694.579890702 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 15.1135 0.0567 17.3233 1.1412 46.2143 0.0579 50.3848 0.3846 100.5808 0.7121 118.0985 0.9507 129.7448 1.0269 134.7920 0.6044 180.6004 1.0769 189.6740 1.9124 231.1380 0.0272 242.4512 0.1471 271.3047 7.3433 275.7945 0.8557 328.6614 0.0863 395.4448 2.0777 417.8102 0.0259 439.9870 0.2153 491.3289 1.7024 498.4489 0.9283 521.4604 0.5816 535.2539 0.0259 565.2604 9.0361 581.7423 1.2908 621.6821 8.7117 631.5739 1.1043 702.1129 5.0688 710.8816 10.5937 727.2152 45.3971 759.7460 4.8658 819.7696 4.0294 870.1065 0.4327 872.7419 17.8031 898.6780 0.0232 927.5949 75.0755 950.4129 2.1690 963.3755 2.0338 981.6222 11.3511 987.6701 0.4979 1010.1492 0.1939 1018.4389 1.1211 1042.6855 6.5914 1046.6370 0.8150 1054.1899 2.6217 1069.5223 0.4840 1073.0837 12.5649 1074.8892 0.8511 1075.9587 0.2340 1110.1925 3.1094 1144.2409 8.4352 1193.4792 1.4317 1202.3750 55.6557 1215.9945 5.7379 1284.2713 111.1684 1290.0770 89.2142 1322.7463 7.7135 1334.2404 1.6978 1349.0793 17.6324 1367.0876 3.1468 1441.3094 0.7352 1442.8116 1.4577 1446.6571 0.7588 1458.5829 1.2019 1487.0351 13.5674 1495.4795 29.9249 1514.8049 11.2778 1516.4313 1.1553 1517.0821 9.6964 1524.1382 3.3551 1530.5244 22.7734 1535.3384 1.7129 1541.9100 6.0602 1621.4071 8.3616 1636.9804 10.4759 1655.7628 22.5657 1664.9386 34.4066 1750.2942 148.7281 3042.2522 37.8263 3048.3096 25.4743 3050.0951 17.3718 3096.6898 19.5176 3104.4071 13.1392 3106.3409 14.8066 3124.8905 16.1224 3129.7768 19.4021 3131.9986 16.4890 3169.8180 26.6609 3173.5005 19.0898 3185.0692 0.1419 3195.6752 11.8716 3205.6189 27.0548 3214.3950 11.4593 3224.2236 7.9073 > 0.92538 GHz 0.28369 GHz 0.26996 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$