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	hartrees
Energy at 0K	-156.127246
Energy at 298.15K	-156.135451
HF Energy	-156.127246
Nuclear repulsion energy	117.624629

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3367	3049	23.72	65.89	0.63	0.77
2	A	3291	2980	4.79	136.57	0.15	0.26
3	A	3275	2965	34.01	23.75	0.74	0.85
4	A	3238	2932	51.37	49.38	0.72	0.84
5	A	3231	2926	53.91	54.59	0.57	0.73
6	A	3200	2898	6.23	98.79	0.70	0.82
7	A	3165	2866	30.51	143.01	0.01	0.03
8	A	3155	2857	40.67	72.19	0.32	0.48
9	A	1863	1687	9.12	34.04	0.17	0.29
10	A	1625	1471	3.70	3.18	0.68	0.81
11	A	1615	1462	3.83	15.44	0.75	0.85
12	A	1604	1452	2.70	17.62	0.75	0.86
13	A	1574	1425	2.22	13.33	0.45	0.62
14	A	1533	1389	0.84	1.09	0.47	0.64
15	A	1465	1327	6.00	2.45	0.54	0.70
16	A	1424	1290	1.77	22.87	0.40	0.57
17	A	1394	1263	0.12	12.63	0.69	0.82
18	A	1294	1171	0.35	1.86	0.68	0.81
19	A	1190	1078	5.55	4.84	0.25	0.40
20	A	1137	1029	5.44	1.04	0.43	0.60
21	A	1087	984	1.41	6.39	0.59	0.74
22	A	1068	967	43.00	1.63	0.75	0.86
23	A	1058	958	1.38	0.97	0.70	0.82
24	A	910	824	1.20	9.17	0.18	0.30
25	A	850	770	1.99	0.50	0.72	0.84
26	A	707	641	7.81	6.71	0.55	0.71
27	A	461	417	0.98	3.06	0.31	0.48
28	A	339	307	0.41	2.92	0.73	0.85
29	A	249	226	0.04	0.37	0.67	0.80
30	A	117	106	0.04	5.61	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.722	-0.251	-0.287
C2	0.538	0.525	0.299
C3	-0.725	-0.290	0.337
C4	-1.848	0.014	-0.277
H5	-0.676	-1.201	0.917
H6	1.521	-0.544	-1.313
H7	2.624	0.353	-0.277
H8	1.919	-1.154	0.284
H9	0.789	0.838	1.312
H10	0.369	1.431	-0.276
H11	-1.947	0.909	-0.868
H12	-2.717	-0.617	-0.212

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5320	2.5254	3.5796	2.8462	1.0857	1.0858	1.0867	2.1475	2.1582	3.8912	4.4541
C2	1.5320		1.5039	2.5074	2.1986	2.1705	2.1710	2.1739	1.0890	1.0862	2.7723	3.4872
C3	2.5254	1.5039		1.3154	1.0805	2.7990	3.4652	2.7821	2.1253	2.1293	2.0936	2.0916
C4	3.5796	2.5074	1.3154		2.0672	3.5694	4.4850	3.9838	3.1871	2.6309	1.0773	1.0758
H5	2.8462	2.1986	1.0805	2.0672		3.1988	3.8379	2.6715	2.5417	3.0722	3.0417	2.4038
H6	1.0857	2.1705	2.7990	3.5694	3.1988		1.7592	1.7554	3.0557	2.5110	3.7869	4.3795
H7	1.0858	2.1710	3.4652	4.4850	3.8379	1.7592		1.7557	2.4751	2.4995	4.6425	5.4286
H8	1.0867	2.1739	2.7821	3.9838	2.6715	1.7554	1.7557		2.5100	3.0654	4.5309	4.6930
H9	2.1475	1.0890	2.1253	3.1871	2.5417	3.0557	2.4751	2.5100		1.7461	3.4989	4.0904
H10	2.1582	1.0862	2.1293	2.6309	3.0722	2.5110	2.4995	3.0654	1.7461		2.4464	3.7039
H11	3.8912	2.7723	2.0936	1.0773	3.0417	3.7869	4.6425	4.5309	3.4989	2.4464		1.8312
H12	4.4541	3.4872	2.0916	1.0758	2.4038	4.3795	5.4286	4.6930	4.0904	3.7039	1.8312

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.577	C1	C2	H9	108.868
C1	C2	H10	109.865	C2	C1	H6	110.870
C2	C1	H7	110.907	C2	C1	H8	111.089
C2	C3	C4	125.454	C2	C3	H5	115.602
C3	C2	H9	109.050	C3	C2	H10	109.530
C3	C4	H11	121.772	C3	C4	H12	121.698
C4	C3	H5	118.943	H6	C1	H7	108.212
H6	C1	H8	107.803	H7	C1	H8	107.826
H9	C2	H10	106.776	H11	C4	H12	116.529

All results from a given calculation for CH₂CHCH₂CH₃ (1-Butene)

using model chemistry: HF/6-31G(2df,p)

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.410
2	C	-0.246
3	C	-0.046
4	C	-0.366
5	H	0.130
6	H	0.138
7	H	0.134
8	H	0.131
9	H	0.128
10	H	0.127
11	H	0.137
12	H	0.142

	x	y	z	Total
	0.305	0.020	0.094	0.320
CHELPG
AIM
ESP

	x	y	z
x	8.237	-0.082	0.946
y	-0.082	5.561	-0.552
z	0.946	-0.552	5.296

<r²>	102.217
(<r²>)^1/2	10.110

All results from a given calculation for CH2CHCH2CH3 (1-Butene)

using model chemistry: HF/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₂CHCH₂CH₃ (1-Butene)