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	hartrees
Energy at 0K	-156.160077
Energy at 298.15K	-156.168300
HF Energy	-156.160077
Nuclear repulsion energy	117.696423

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	3361	3054	22.78	68.20	0.63	0.77
2	A	3284	2984	3.85	156.07	0.18	0.31
3	A	3272	2973	33.71	22.10	0.75	0.86
4	A	3231	2935	56.77	41.41	0.74	0.85
5	A	3224	2929	62.37	64.72	0.53	0.70
6	A	3197	2905	4.25	111.10	0.69	0.82
7	A	3163	2874	29.72	218.23	0.02	0.03
8	A	3157	2868	41.88	55.38	0.43	0.60
9	A	1844	1675	13.96	53.47	0.12	0.22
10	A	1626	1477	6.29	1.58	0.73	0.85
11	A	1616	1468	5.61	10.26	0.75	0.86
12	A	1607	1460	3.25	15.08	0.74	0.85
13	A	1576	1432	2.93	12.40	0.41	0.58
14	A	1537	1396	1.76	1.22	0.08	0.16
15	A	1467	1333	5.30	3.22	0.32	0.49
16	A	1428	1298	0.87	24.83	0.30	0.47
17	A	1397	1269	0.26	13.91	0.61	0.76
18	A	1297	1178	0.34	1.56	0.73	0.85
19	A	1192	1083	6.78	4.73	0.32	0.48
20	A	1127	1024	7.19	2.61	0.62	0.76
21	A	1087	988	1.82	6.62	0.58	0.73
22	A	1066	969	64.23	3.00	0.75	0.86
23	A	1064	967	1.44	2.12	0.69	0.82
24	A	911	828	0.99	8.40	0.18	0.30
25	A	855	777	2.46	0.60	0.51	0.68
26	A	705	640	11.67	4.84	0.36	0.53
27	A	464	422	0.84	3.52	0.35	0.52
28	A	341	310	0.56	1.55	0.66	0.79
29	A	248	226	0.04	0.25	0.71	0.83
30	A	119	108	0.08	4.61	0.75	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	1.724	-0.247	-0.286
C2	0.537	0.522	0.300
C3	-0.723	-0.296	0.328
C4	-1.851	0.018	-0.272
H5	-0.672	-1.217	0.891
H6	1.530	-0.533	-1.313
H7	2.623	0.359	-0.266
H8	1.920	-1.152	0.281
H9	0.780	0.828	1.314
H10	0.367	1.430	-0.270
H11	-1.955	0.923	-0.846
H12	-2.716	-0.618	-0.212

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5300	2.5226	3.5842	2.8392	1.0845	1.0847	1.0855	2.1456	2.1565	3.9001	4.4555
C2	1.5300		1.5027	2.5068	2.1985	2.1685	2.1677	2.1714	1.0874	1.0849	2.7716	3.4847
C3	2.5226	1.5027		1.3159	1.0797	2.7978	3.4610	2.7784	2.1204	2.1273	2.0933	2.0898
C4	3.5842	2.5068	1.3159		2.0654	3.5806	4.4872	3.9867	3.1777	2.6296	1.0766	1.0750
H5	2.8392	2.1985	1.0797	2.0654		3.1896	3.8310	2.6635	2.5431	3.0707	3.0394	2.3985
H6	1.0845	2.1685	2.7978	3.5806	3.1896		1.7570	1.7537	3.0529	2.5091	3.8057	4.3877
H7	1.0847	2.1677	3.4610	4.4872	3.8310	1.7570		1.7536	2.4726	2.4973	4.6488	5.4280
H8	1.0855	2.1714	2.7784	3.9867	2.6635	1.7537	1.7536		2.5072	3.0624	4.5372	4.6927
H9	2.1456	1.0874	2.1204	3.1777	2.5431	3.0529	2.4726	2.5072		1.7444	3.4868	4.0797
H10	2.1565	1.0849	2.1273	2.6296	3.0707	2.5091	2.4973	3.0624	1.7444		2.4456	3.7016
H11	3.9001	2.7716	2.0933	1.0766	3.0394	3.8057	4.6488	4.5372	3.4868	2.4456		1.8314
H12	4.4555	3.4847	2.0898	1.0750	2.3985	4.3877	5.4280	4.6927	4.0797	3.7016	1.8314

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.566	C1	C2	H9	108.942
C1	C2	H10	109.942	C2	C1	H6	110.925
C2	C1	H7	110.846	C2	C1	H8	111.097
C2	C3	C4	125.462	C2	C3	H5	115.746
C3	C2	H9	108.845	C3	C2	H10	109.539
C3	C4	H11	121.761	C3	C4	H12	121.550
C4	C3	H5	118.791	H6	C1	H7	108.191
H6	C1	H8	107.839	H7	C1	H8	107.810
H9	C2	H10	106.835	H11	C4	H12	116.689

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

using model chemistry: HF/TZVP

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	-0.239
2	C	-0.097
3	C	-0.085
4	C	-0.275
5	H	0.107
6	H	0.077
7	H	0.087
8	H	0.072
9	H	0.077
10	H	0.079
11	H	0.100
12	H	0.098

	x	y	z	Total
	0.384	0.050	0.099	0.399
CHELPG
AIM
ESP

	x	y	z
x	8.834	-0.263	0.924
y	-0.263	6.032	-0.378
z	0.924	-0.378	5.974

<r²>	102.516
(<r²>)^1/2	10.125

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

using model chemistry: HF/TZVP

States and conformations

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